GENERAL INFO
Title:
000289613
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/183265
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C12H21ClO2
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1079.47456121
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8673
0.8446
-2.6878
2.9479
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-102.1618
-98.8486
-101.5950
-2.0595
13.2651
0.0041
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1079.47444146
Eh
Zero-point correction
0.309592
Eh
Thermal correction to Energy
0.325934
Eh
Thermal correction to Enthalpy
0.326878
Eh
Thermal correction to Gibbs Free Energy
0.265174
Eh
Sum of electronic and zero-point Energies
-1079.164849
Eh
Sum of electronic and thermal Energies
-1079.148507
Eh
Sum of electronic and thermal Enthalpies
-1079.147563
Eh
Sum of electronic and thermal Free Energies
-1079.209267
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.5333
54.7858
76.9362
104.2433
134.0522
144.5136
177.4774
186.4024
200.8193
223.1322
238.6351
257.7045
272.2999
297.4907
307.1909
333.4460
355.9371
373.6260
405.5526
425.3363
448.2870
464.0111
490.9958
516.1932
649.0064
673.4305
727.8930
744.7777
757.2922
808.4159
846.4062
853.9643
857.4228
887.9512
902.2627
913.6959
919.0439
939.3348
952.7887
959.0663
977.2005
983.0075
994.5206
1007.4301
1036.0272
1063.7262
1088.2371
1092.5195
1105.4603
1153.1097
1162.1301
1185.3096
1199.8509
1202.5356
1231.8324
1236.1817
1259.5839
1271.6790
1276.9786
1281.6421
1297.5795
1303.1552
1325.8604
1332.3434
1337.5457
1348.6451
1355.8410
1376.5195
1386.3679
1397.1153
1434.5677
1437.6891
1447.8764
1456.5346
1464.5138
1470.4455
1473.0469
1476.7481
1477.0862
1479.7774
1489.7329
2946.7994
2963.0077
2966.0806
2972.6146
2980.7957
2985.2950
2988.0148
2991.7454
3014.9685
3042.5569
3045.8601
3048.0046
3051.0485
3057.2199
3060.8165
3062.7205
3064.1307
3066.3674
3088.6411
3092.4207
3135.7633
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2190
-1.7424
2.0418
2.9480
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.0682
-95.8114
-101.3236
5.8841
-10.3114
-1.4304
Report data
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